None
AlkaPlorer ID: AK323277
Synonym: None
IUPAC Name: N-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-4-methylthiadiazole-5-carboxamide
Structure
SMILES: CC1=C(C(=O)NC2=CC=C(N3N=C(C(F)(F)F)C=C3C(F)(F)F)C=C2)SN=N1
InChI: InChI=1S/C15H9F6N5OS/c1-7-12(28-25-23-7)13(27)22-8-2-4-9(5-3-8)26-11(15(19,20)21)6-10(24-26)14(16,17)18/h2-6H,1H3,(H,22,27)
InChIKey: XPRZIORDEVHURQ-UHFFFAOYSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Cyperus rotundus | Cyperus | Cyperaceae | Poales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 421.326
TPSA？: 72.7
MolLogP？: 4.322120000000001
Number of H-Donors: 1
Number of H-Acceptors: 6
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Calcium release-activated calcium channel protein 1 | IC50 | 2800.0 | nM | 10.1016/j.bmc.2016.11.007 |
| Homo sapiens | Calcium release-activated calcium channel protein 1 | Inhibition | 10.0 | % | 10.1016/j.bmc.2016.11.007 |
| Homo sapiens | Fibroblast | Growth Rate | -1.0 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | Fibroblast | Growth Rate | -0.36 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | Fibroblast | Growth Rate | 0.37 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | Fibroblast | Growth Rate | 0.73 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | Fibroblast | Growth Rate | 0.74 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | Fibroblast | Growth Rate | 0.89 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | Fibroblast | Growth Rate | 0.94 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HEK-293T | Growth Rate | -0.01 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HEK-293T | Growth Rate | 0.1 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HEK-293T | Growth Rate | 0.28 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HEK-293T | Growth Rate | 0.39 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HEK-293T | Growth Rate | 0.42 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HEK-293T | Growth Rate | 0.58 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HEK-293T | Growth Rate | 0.7 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HEK-293T | Growth Rate | 0.96 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | HepG2 | IC50 relative | 9900.0 | nM | 10.6019/EOS300108 |
| Homo sapiens | HepG2-CD81 | HEPG2TOX ASSAY - CC50 | 5.65 | uM | 10.1126/science.aat9446 |
| Homo sapiens | HepG2-CD81 | HEPG2TOX ASSAY - CC90 | 5.65 | uM | 10.1126/science.aat9446 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | -0.28 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Histone deacetylase 6 | Inhibition | 8.76 | % | 10.6019/CHEMBL4808148 |
| Homo sapiens | Homo sapiens | Binding | 99.8 | % | 10.1021/jm990615a |
| Homo sapiens | Homo sapiens | IC50 | 1735.0 | nM | 10.1021/jm990615a |
| Homo sapiens | Jurkat | IC50 | 17.0 | nM | 10.1016/j.bmc.2008.09.047 |
| Homo sapiens | Short transient receptor potential channel 3 | IC50 | 4210.0 | nM | 10.1021/acs.jmedchem.8b01954 |
| Homo sapiens | Short transient receptor potential channel 5 | IC50 | 300.0 | nM | 10.1021/acs.jmedchem.8b01954 |
| Homo sapiens | U2OS | Growth Rate | -0.95 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | U2OS | Growth Rate | -0.02 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | U2OS | Growth Rate | 0.42 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | U2OS | Growth Rate | 0.51 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | U2OS | Growth Rate | 0.52 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | U2OS | Growth Rate | 0.63 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | U2OS | Growth Rate | 0.68 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | U2OS | Growth Rate | 0.9 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | U2OS | Growth Rate | 0.97 | None | 10.6019/CHEMBL5303304 |
| Homo sapiens | Voltage-gated N-type calcium channel alpha-1B subunit | Inhibition | nan | % | 10.1016/j.bmc.2016.11.007 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 190.0 | nM | 10.1021/jm990615a |
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | IC50 | 687.0 | nM | 10.1021/jm990615a |
| Mus musculus | B16-F10 | Activity | nan | None | 10.1021/acs.jnatprod.5b01127 |
| Mus musculus | Mus musculus | ED50 | 1.1 | mg.kg-1 | 10.1016/j.bmc.2008.09.047 |
| Mus musculus | Mus musculus | Inhibition | 100.0 | % | 10.1016/j.bmc.2008.09.047 |
| Plasmodium berghei | Plasmodium berghei | LUCIFERASE EXPRESSION CONTROL - IC50 | 7.83 | uM | 10.1126/science.aat9446 |
| Plasmodium berghei | Plasmodium berghei | LUCIFERASE EXPRESSION CONTROL - IC90 | 7.83 | uM | 10.1126/science.aat9446 |
| Plasmodium berghei | Plasmodium berghei | LUCIFERASE INFECTION ASSAY - IC50 | 5.65 | uM | 10.1126/science.aat9446 |
| Plasmodium berghei | Plasmodium berghei | LUCIFERASE INFECTION ASSAY - IC90 | 7.83 | uM | 10.1126/science.aat9446 |
| Rattus norvegicus | ORAI1/STIM1 | IC50 | 590.0 | nM | 10.1021/acs.jmedchem.8b01954 |
| Rattus norvegicus | Rattus norvegicus | ED50 | 2.4 | mg.kg-1 | 10.1016/j.bmc.2008.09.047 |
| Rattus norvegicus | Transient receptor potential cation channel subfamily M member 8 | Inhibition | nan | % | 10.1016/j.bmc.2016.11.007 |
| Rattus norvegicus | Vanilloid receptor | Inhibition | nan | % | 10.1016/j.bmc.2016.11.007 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | -0.63 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | Replicase polyprotein 1ab | Inhibition | 15.83 | % | 10.6019/CHEMBL4495564 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | -0.19 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 0.32 | % | 10.6019/CHEMBL4495565 |
| Severe acute respiratory syndrome coronavirus 2 | SARS-CoV-2 | Inhibition | 61.72 | % | 10.21203/rs.3.rs-23951/v1 |
| None | No relevant target | LogD | 4.4 | None | 10.1016/j.bmcl.2015.01.063 |
| None | Unchecked | IC50 | 10.0 | nM | 10.1016/j.bmc.2018.05.012 |
| None | Unchecked | IC50 | 10.0 | nM | 10.1016/j.bmcl.2015.01.063 |
| None | Unchecked | IC50 | 75.0 | nM | 10.1016/j.bmcl.2015.01.063 |
| None | Unchecked | IC50 | 150.0 | nM | 10.1016/j.bmc.2008.09.047 |
| None | Unchecked | IC50 | 4700.0 | nM | 10.1016/j.bmc.2008.09.047 |
| None | Unchecked | Ratio IC50 | 30.0 | None | 10.1016/j.bmc.2016.11.007 |
| None | Unchecked | Ratio IC50 | 31.0 | None | 10.1016/j.bmc.2008.09.047 |